Please find my files,
--
&inputepw
prefix = 'calc',
amass(1) = 12.0107
outdir = './'
dvscf_dir = './save'
elph = .true.
kmaps = .false.
epbwrite = .true.
epbread = .false.
epwwrite = .true.
epwread = .false.
nbndsub = 12
nbndskip = 0
wannierize = .true.
num_iter = 300
dis_win_max = 18
dis_win_min = -3
proj(1) = 'random'
wdata(1) = 'bands_plot = .true.'
wdata(2) = 'begin kpoint_path'
wdata(3) = 'G 0.00 0.00 0.00 M 0.50 0.00 0.00'
wdata(4) = 'M 0.50 0.00 0.00 K 0.33 0.33 0.50'
wdata(5) = 'K 0.33 0.33 0.50 G 0.00 0.00 0.00'
wdata(6) = 'end kpoint_path'
wdata(7) = 'bands_plot_format = gnuplot'
iverbosity = 1
elecselfen = .false.
phonselfen = .true.
a2f = .true.
delta_approx= .true.
parallel_k = .true.
parallel_q = .false.
fsthick = 1 ! eV
eptemp = 0.075 ! K
degaussw = 0.05 ! eV
nk1 = 8
nk2 = 8
nk3 = 1
nq1 = 8
nq2 = 8
nq3 = 1
nqf1 = 16
nqf2 = 16
nqf3 = 1
nkf1 = 16
nkf2 = 16
nkf3 = 1
/
34 cartesian
0.000000000 0.000000000 0.000000000 0.029411764
0.000000000 0.144337567 0.000000000 0.029411764
0.000000000 0.288675135 0.000000000 0.029411764
0.000000000 0.433012702 0.000000000 0.029411764
0.000000000 -0.577350269 0.000000000 0.029411764
0.125000000 0.072168784 0.000000000 0.029411764
0.125000000 0.216506351 0.000000000 0.029411764
0.125000000 0.360843918 0.000000000 0.029411764
0.125000000 0.505181486 0.000000000 0.029411764
0.125000000 -0.505181486 0.000000000 0.029411764
0.125000000 -0.360843918 0.000000000 0.029411764
0.125000000 -0.216506351 0.000000000 0.029411764
0.125000000 -0.072168784 0.000000000 0.029411764
0.250000000 0.144337567 0.000000000 0.029411764
0.250000000 0.288675135 0.000000000 0.029411764
0.250000000 0.433012702 0.000000000 0.029411764
0.250000000 0.577350269 0.000000000 0.029411764
0.250000000 -0.433012702 0.000000000 0.029411764
0.250000000 -0.288675135 0.000000000 0.029411764
0.250000000 -0.144337567 0.000000000 0.029411764
0.250000000 0.000000000 0.000000000 0.029411764
0.375000000 0.216506351 0.000000000 0.029411764
0.375000000 0.360843918 0.000000000 0.029411764
0.375000000 0.505181486 0.000000000 0.029411764
0.375000000 0.649519053 0.000000000 0.029411764
0.375000000 -0.360843918 0.000000000 0.029411764
0.375000000 -0.216506351 0.000000000 0.029411764
0.375000000 -0.072168784 0.000000000 0.029411764
0.375000000 0.072168784 0.000000000 0.029411764
-0.500000000 -0.288675135 0.000000000 0.029411764
-0.500000000 -0.144337567 0.000000000 0.029411764
-0.500000000 0.000000000 0.000000000 0.029411764
-0.500000000 0.144337567 0.000000000 0.029411764
-0.500000000 -0.866025404 0.000000000 0.029411764
Output:
``:oss/
`.+s+. .+ys--yh+ `./ss+.
-sh//yy+` +yy +yy -+h+-oyy
-yh- .oyy/.-sh. .syo-.:sy- /yh
`.-.` `yh+ -oyyyo. `/syys: oys `.`
`/+ssys+-` `sh+ ` oys` .
syo`
-yh- ./syyooyo` .sys+/oyo--yh/
`yy+ .-:-. `-/+/:` -sh-
/yh. oys
``..---hho---------` .---------..` `.-----.` -hd+---.
`./osmNMMMMMMMMMMMMMMMs. +NNMMMMMMMMNNmh+. yNMMMMMNm- oNMMMMMNmo++:`
+sy--/sdMMMhyyyyyyyNMMh- .oyNMMmyyyyyhNMMm+` -yMMMdyyo:` .oyyNMMNhs+syy`
-yy/ /MMM+.`-+/``mMMy- `mMMh:`````.dMMN:` `MMMy-`-dhhy```mMMy:``+hs
-yy+` /MMMo:-mMM+`-oo/. mMMh: `dMMN/` dMMm:`dMMMMy..MMMo-.+yo`
.sys`/MMMMNNMMMs- mMMmyooooymMMNo: oMMM/sMMMMMM++MMN//oh:
`sh+/MMMhyyMMMs- `-` mMMMMMMMMMNmy+-` -MMMhMMMsmMMmdMMd/yy+
`-/+++oyy-/MMM+.`/hh/.`mNm:` mMMd+/////:-.` NMMMMMd/:NMMMMMy:/yyo/:.`
+os+//:-..-oMMMo:--:::-/MMMo. .-mMMd+---` hMMMMN+. oMMMMMo. `-+osyso:`
syo `mNMMMMMNNNNNNNNMMMo.oNNMMMMMNNNN:` +MMMMs:` dMMMN/` ``:syo
/yh` :syyyyyyyyyyyyyyyy+.`+syyyyyyyyo:` .oyys:` .oyys:` +yh
-yh- ```````````````` ````````` `` `` oys
-+h/------------------------::::::::://////++++++++++++++++++++++///////::::/yd:
shdddddddddddddddddddddddddddddhhhhhhhhyyyyyssssssssssssssssyyyyyyyhhhhhhhddddh`
S. Ponce, E. R. Margine, C. Verdi, and F. Giustino,
http://dx.doi.org/10.1016/j.cpc.2016.07.028 Program EPW v.4.1.0 (svn rev. 13079) starts on 11May2018 at 15:24: 6
This program is part of the open-source Quantum ESPRESSO suite
for quantum simulation of materials; please cite
"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
URL
http://www.quantum-espresso.org",
in publications or presentations arising from this work. More details at
http://www.quantum-espresso.org/quote Parallel version (MPI), running on 1 processors
Reading data from directory:
./calc.save
Info: using nr1, nr2, nr3 values from input
Info: using nr1, nr2, nr3 values from input
IMPORTANT: XC functional enforced from input :
Exchange-correlation = PZ ( 1 1 0 0 0 0)
Any further DFT definition will be discarded
Please, verify this is what you really want
G-vector sticks info
--------------------
sticks: dense smooth PW G-vecs: dense smooth PW
Sum 475 475 199 173243 173243 44067
--
bravais-lattice index = 4
lattice parameter (a_0) = 4.6487 a.u.
unit-cell volume = 1793.4220 (a.u.)^3
number of atoms/cell = 2
number of atomic types = 1
kinetic-energy cut-off = 80.0000 Ry
charge density cut-off = 320.0000 Ry
convergence threshold = 0.0E+00
beta = 0.0000
number of iterations used = 0
Exchange-correlation = PZ ( 1 1 0 0 0 0)
celldm(1)= 4.64873 celldm(2)= 0.00000 celldm(3)= 20.61341
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
crystal axes: (cart. coord. in units of a_0)
a(1) = ( 1.0000 0.0000 0.0000 )
a(2) = ( -0.5000 0.8660 0.0000 )
a(3) = ( 0.0000 0.0000 20.6134 )
reciprocal axes: (cart. coord. in units 2 pi/a_0)
b(1) = ( 1.0000 0.5774 -0.0000 )
b(2) = ( 0.0000 1.1547 0.0000 )
b(3) = ( 0.0000 -0.0000 0.0485 )
Atoms inside the unit cell:
Cartesian axes
site n. atom mass positions (a_0 units)
1 C 12.0117 tau( 1) = ( 0.24555 -0.14375 10.30671 )
2 C 12.0117 tau( 2) = ( 0.74359 0.14378 10.30671 )
2 Sym.Ops. (with q -> -q+G )
s frac. trans.
isym = 1 \00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00\00
cryst. s( 1) = ( 0 0 0 )
( 0 0 0 )
( 0 0 0 )
cart. s( 1) = ( 0.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 0.0000000 )
( 0.0000000 0.0000000 0.0000000 )
This transformation sends q -> -q+G
isym = 2 identity
cryst. s( 2) = ( 1 0 0 )
( 0 1 0 )
( 0 0 1 )
cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
( 0.0000000 1.0000000 0.0000000 )
( 0.0000000 0.0000000 1.0000000 )
G cutoff = 175.1694 ( 173243 G-vectors) FFT grid: ( 27, 27,576)
number of k points= 64 gaussian broad. (Ry)= 0.0100 ngauss = 0
cart. coord. in units 2pi/a_0
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1443376 0.0000000), wk = 0.0312500
k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.4330127 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.7216878 0.0000000), wk = 0.0312500
k( 7) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 1.0103630 0.0000000), wk = 0.0312500
k( 9) = ( 0.1250000 0.0721688 0.0000000), wk = 0.0312500
k( 10) = ( 0.1250000 0.2165064 0.0000000), wk = 0.0312500
k( 11) = ( 0.1250000 0.3608439 0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.5051815 0.0000000), wk = 0.0312500
k( 13) = ( 0.1250000 0.6495191 0.0000000), wk = 0.0312500
k( 14) = ( 0.1250000 0.7938566 0.0000000), wk = 0.0312500
k( 15) = ( 0.1250000 0.9381942 0.0000000), wk = 0.0312500
k( 16) = ( 0.1250000 1.0825318 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.2886751 0.0000000), wk = 0.0312500
k( 19) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.5773503 0.0000000), wk = 0.0312500
k( 21) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.8660254 0.0000000), wk = 0.0312500
k( 23) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 1.1547005 0.0000000), wk = 0.0312500
k( 25) = ( 0.3750000 0.2165064 0.0000000), wk = 0.0312500
k( 26) = ( 0.3750000 0.3608439 0.0000000), wk = 0.0312500
k( 27) = ( 0.3750000 0.5051815 0.0000000), wk = 0.0312500
k( 28) = ( 0.3750000 0.6495191 0.0000000), wk = 0.0312500
k( 29) = ( 0.3750000 0.7938566 0.0000000), wk = 0.0312500
k( 30) = ( 0.3750000 0.9381942 0.0000000), wk = 0.0312500
k( 31) = ( 0.3750000 1.0825318 0.0000000), wk = 0.0312500
k( 32) = ( 0.3750000 1.2268693 0.0000000), wk = 0.0312500
k( 33) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.4330127 0.0000000), wk = 0.0312500
k( 35) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0312500
k( 36) = ( 0.5000000 0.7216878 0.0000000), wk = 0.0312500
k( 37) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 1.0103630 0.0000000), wk = 0.0312500
k( 39) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0312500
k( 40) = ( 0.5000000 1.2990381 0.0000000), wk = 0.0312500
k( 41) = ( 0.6250000 0.3608439 0.0000000), wk = 0.0312500
k( 42) = ( 0.6250000 0.5051815 0.0000000), wk = 0.0312500
k( 43) = ( 0.6250000 0.6495191 0.0000000), wk = 0.0312500
k( 44) = ( 0.6250000 0.7938566 0.0000000), wk = 0.0312500
k( 45) = ( 0.6250000 0.9381942 0.0000000), wk = 0.0312500
k( 46) = ( 0.6250000 1.0825318 0.0000000), wk = 0.0312500
k( 47) = ( 0.6250000 1.2268693 0.0000000), wk = 0.0312500
k( 48) = ( 0.6250000 1.3712069 0.0000000), wk = 0.0312500
k( 49) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.5773503 0.0000000), wk = 0.0312500
k( 51) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0312500
k( 52) = ( 0.7500000 0.8660254 0.0000000), wk = 0.0312500
k( 53) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 1.1547005 0.0000000), wk = 0.0312500
k( 55) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0312500
k( 56) = ( 0.7500000 1.4433757 0.0000000), wk = 0.0312500
k( 57) = ( 0.8750000 0.5051815 0.0000000), wk = 0.0312500
k( 58) = ( 0.8750000 0.6495191 0.0000000), wk = 0.0312500
k( 59) = ( 0.8750000 0.7938566 0.0000000), wk = 0.0312500
k( 60) = ( 0.8750000 0.9381942 0.0000000), wk = 0.0312500
k( 61) = ( 0.8750000 1.0825318 0.0000000), wk = 0.0312500
k( 62) = ( 0.8750000 1.2268693 0.0000000), wk = 0.0312500
k( 63) = ( 0.8750000 1.3712069 0.0000000), wk = 0.0312500
k( 64) = ( 0.8750000 1.5155445 0.0000000), wk = 0.0312500
cryst. coord.
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
k( 2) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500
k( 4) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500
k( 5) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
k( 6) = ( 0.0000000 0.6250000 0.0000000), wk = 0.0312500
k( 7) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0312500
k( 8) = ( 0.0000000 0.8750000 0.0000000), wk = 0.0312500
k( 9) = ( 0.1250000 0.0000000 0.0000000), wk = 0.0312500
k( 10) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500
k( 11) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0312500
k( 12) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0312500
k( 13) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0312500
k( 14) = ( 0.1250000 0.6250000 0.0000000), wk = 0.0312500
k( 15) = ( 0.1250000 0.7500000 0.0000000), wk = 0.0312500
k( 16) = ( 0.1250000 0.8750000 0.0000000), wk = 0.0312500
k( 17) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
k( 18) = ( 0.2500000 0.1250000 0.0000000), wk = 0.0312500
k( 19) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
k( 20) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500
k( 21) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0312500
k( 22) = ( 0.2500000 0.6250000 0.0000000), wk = 0.0312500
k( 23) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0312500
k( 24) = ( 0.2500000 0.8750000 0.0000000), wk = 0.0312500
k( 25) = ( 0.3750000 0.0000000 0.0000000), wk = 0.0312500
k( 26) = ( 0.3750000 0.1250000 0.0000000), wk = 0.0312500
k( 27) = ( 0.3750000 0.2500000 0.0000000), wk = 0.0312500
k( 28) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0312500
k( 29) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0312500
k( 30) = ( 0.3750000 0.6250000 0.0000000), wk = 0.0312500
k( 31) = ( 0.3750000 0.7500000 0.0000000), wk = 0.0312500
k( 32) = ( 0.3750000 0.8750000 0.0000000), wk = 0.0312500
k( 33) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
k( 34) = ( 0.5000000 0.1250000 0.0000000), wk = 0.0312500
k( 35) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0312500
k( 36) = ( 0.5000000 0.3750000 0.0000000), wk = 0.0312500
k( 37) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0312500
k( 38) = ( 0.5000000 0.6250000 0.0000000), wk = 0.0312500
k( 39) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0312500
k( 40) = ( 0.5000000 0.8750000 0.0000000), wk = 0.0312500
k( 41) = ( 0.6250000 0.0000000 0.0000000), wk = 0.0312500
k( 42) = ( 0.6250000 0.1250000 0.0000000), wk = 0.0312500
k( 43) = ( 0.6250000 0.2500000 0.0000000), wk = 0.0312500
k( 44) = ( 0.6250000 0.3750000 0.0000000), wk = 0.0312500
k( 45) = ( 0.6250000 0.5000000 0.0000000), wk = 0.0312500
k( 46) = ( 0.6250000 0.6250000 0.0000000), wk = 0.0312500
k( 47) = ( 0.6250000 0.7500000 0.0000000), wk = 0.0312500
k( 48) = ( 0.6250000 0.8750000 0.0000000), wk = 0.0312500
k( 49) = ( 0.7500000 -0.0000000 0.0000000), wk = 0.0312500
k( 50) = ( 0.7500000 0.1250000 0.0000000), wk = 0.0312500
k( 51) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0312500
k( 52) = ( 0.7500000 0.3750000 0.0000000), wk = 0.0312500
k( 53) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0312500
k( 54) = ( 0.7500000 0.6250000 0.0000000), wk = 0.0312500
k( 55) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0312500
k( 56) = ( 0.7500000 0.8750000 0.0000000), wk = 0.0312500
k( 57) = ( 0.8750000 0.0000000 0.0000000), wk = 0.0312500
k( 58) = ( 0.8750000 0.1250000 0.0000000), wk = 0.0312500
k( 59) = ( 0.8750000 0.2500000 0.0000000), wk = 0.0312500
k( 60) = ( 0.8750000 0.3750000 0.0000000), wk = 0.0312500
k( 61) = ( 0.8750000 0.5000000 0.0000000), wk = 0.0312500
k( 62) = ( 0.8750000 0.6250000 0.0000000), wk = 0.0312500
k( 63) = ( 0.8750000 0.7500000 0.0000000), wk = 0.0312500
k( 64) = ( 0.8750000 0.8750000 0.0000000), wk = 0.0312500
PseudoPot. # 1 for C read from file:
./C_PZ_r.oncvpsp.upf
MD5 check sum: 8244e5e5a9dbe7466d722c8d0ea51c4b
Pseudo is Norm-conserving + core correction, Zval = 4.0
Generated using ONCVPSP code by D. R. Hamann
Using radial grid of 1234 points, 4 beta functions with:
l(1) = 0
l(2) = 0
l(3) = 1
l(4) = 1
EPW : 2.40s CPU 2.71s WALL
EPW : 16.38s CPU 16.84s WALL
No wavefunction gauge setting applied
-------------------------------------------------------------------
Wannierization on 8 x 8 x 1 electronic grid
-------------------------------------------------------------------
Spin CASE ( default = unpolarized )
Initializing Wannier90
Initial Wannier projections
( 0.99756 0.56682 0.96592) : l = 0 mr = 1
( 0.74793 0.36739 0.48064) : l = 0 mr = 1
( 0.07375 0.00536 0.34708) : l = 0 mr = 1
( 0.34224 0.21795 0.13316) : l = 0 mr = 1
( 0.90052 0.38677 0.44548) : l = 0 mr = 1
( 0.66193 0.01611 0.65085) : l = 0 mr = 1
( 0.64641 0.32299 0.85569) : l = 0 mr = 1
( 0.40129 0.20687 0.96854) : l = 0 mr = 1
( 0.59840 0.67298 0.45688) : l = 0 mr = 1
( 0.33002 0.10038 0.75545) : l = 0 mr = 1
( 0.60569 0.71905 0.89733) : l = 0 mr = 1
( 0.65823 0.15072 0.61231) : l = 0 mr = 1
- Number of bands is ( 20)
- Number of wannier functions is ( 12)
- All guiding functions are given
Reading data about k-point neighbours
- All neighbours are found
AMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
AMN calculated
MMN
k points = 64 in 1 pools
1 of 64 on ionode
2 of 64 on ionode
3 of 64 on ionode
4 of 64 on ionode
5 of 64 on ionode
6 of 64 on ionode
7 of 64 on ionode
8 of 64 on ionode
9 of 64 on ionode
10 of 64 on ionode
11 of 64 on ionode
12 of 64 on ionode
13 of 64 on ionode
14 of 64 on ionode
15 of 64 on ionode
16 of 64 on ionode
17 of 64 on ionode
18 of 64 on ionode
19 of 64 on ionode
20 of 64 on ionode
21 of 64 on ionode
22 of 64 on ionode
23 of 64 on ionode
24 of 64 on ionode
25 of 64 on ionode
26 of 64 on ionode
27 of 64 on ionode
28 of 64 on ionode
29 of 64 on ionode
30 of 64 on ionode
31 of 64 on ionode
32 of 64 on ionode
33 of 64 on ionode
34 of 64 on ionode
35 of 64 on ionode
36 of 64 on ionode
37 of 64 on ionode
38 of 64 on ionode
39 of 64 on ionode
40 of 64 on ionode
41 of 64 on ionode
42 of 64 on ionode
43 of 64 on ionode
44 of 64 on ionode
45 of 64 on ionode
46 of 64 on ionode
47 of 64 on ionode
48 of 64 on ionode
49 of 64 on ionode
50 of 64 on ionode
51 of 64 on ionode
52 of 64 on ionode
53 of 64 on ionode
54 of 64 on ionode
55 of 64 on ionode
56 of 64 on ionode
57 of 64 on ionode
58 of 64 on ionode
59 of 64 on ionode
60 of 64 on ionode
61 of 64 on ionode
62 of 64 on ionode
63 of 64 on ionode
64 of 64 on ionode
MMN calculated
Running Wannier90
Wannier Function centers (cartesian, alat) and spreads (ang):
( 0.68817 0.42553 0.11348) : 25.29240
( 0.45959 0.30642 8.93575) : 28.73798
( 0.05602 0.02147 6.37393) : 8.70118
( 0.17073 -0.05404 3.58442) : 13.81033
( 0.78277 0.27736 8.78683) : 10.43781
( 0.70148 -0.16154 -7.01077) : 11.05455
( 0.59255 0.35854 -3.69867) : 15.04698
( -0.14234 -0.10684 1.25078) : 20.42928
( 0.47127 0.45903 9.87558) : 8.05833
( 0.22983 0.05175 -5.41178) : 13.20178
( 0.09220 0.64808 -1.97856) : 11.81110
( 0.59461 0.22517 -9.24987) : 6.44124
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WANNIER : 820.16s CPU 822.80s WALL ( 1 calls)
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Dipole matrix elements calculated
Calculating kmap and kgmap
--------------------------------------------------------------------------
MPI_ABORT was invoked on rank 0 in communicator MPI_COMM_WORLD
with errorcode 1.
NOTE: invoking MPI_ABORT causes Open MPI to kill all MPI processes.
You may or may not see output from other processes, depending on
exactly when Open MPI kills them.
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